1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone

C17H23NO2S — CID 91839939

IUPAC1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCCC2(CCOCC2)C1
InChIInChI=1S/C17H23NO2S/c19-16(13-21-15-5-2-1-3-6-15)18-10-4-7-17(14-18)8-11-20-12-9-17/h1-3,5-6H,4,7-14H2
InChIKeyCLQDLZFXAIRHFL-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.20
Rot. Bonds3

About 1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone

1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone (PubChem CID 91839939) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone
PubChem CID91839939
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCCC2(CCOCC2)C1
InChIInChI=1S/C17H23NO2S/c19-16(13-21-15-5-2-1-3-6-15)18-10-4-7-17(14-18)8-11-20-12-9-17/h1-3,5-6H,4,7-14H2
InChIKeyCLQDLZFXAIRHFL-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-benzyl-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
CID 93071245
2-(1-benzylpiperidin-4-yl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 125170778
1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone
CID 164691764
1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 75838690
(E)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)-3-phenylprop-2-en-1-one
CID 72880194
(E)-1-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]-3-phenylprop-2-en-1-one
CID 97128224
7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996449
(5-benzyl-2-pyridinyl)-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone
CID 166265700
2-(3-chlorophenyl)-2-hydroxy-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)ethanone
CID 118771498
2-(1,2-benzoxazol-3-yl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97280143
3-methoxy-1-[2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]pyridin-2-one
CID 72884824
1-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 97145730

Frequently Asked Questions

What is the IUPAC name of 1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone?
The IUPAC name of 1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone (CID 91839939) is 1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone?
The canonical SMILES for 1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone is O=C(CSc1ccccc1)N1CCCC2(CCOCC2)C1.
What is the InChIKey of 1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone?
The InChIKey is CLQDLZFXAIRHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c19-16(13-21-15-5-2-1-3-6-15)18-10-4-7-17(14-18)8-11-20-12-9-17/h1-3,5-6H,4,7-14H2.
What are the key properties of 1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone?
1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone has a molecular weight of 305.44 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone is sourced from PubChem (CID 91839939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).